6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C9H8N6S — CID 59233287

IUPAC6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCc1nc(-c2ccc3n[nH]c(=S)n3c2)n[nH]1
InChIInChI=1S/C9H8N6S/c1-5-10-8(13-11-5)6-2-3-7-12-14-9(16)15(7)4-6/h2-4H,1H3,(H,14,16)(H,10,11,13)
InChIKeyBJJGXTCXRZPSJB-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.49
Rot. Bonds1

About 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione

6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 59233287) has the molecular formula C9H8N6S and a molecular weight of 232.27 g/mol. Its IUPAC name is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID59233287
Molecular FormulaC9H8N6S
Molecular Weight232.27 g/mol
Exact Mass232.05
IUPAC Name6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCc1nc(-c2ccc3n[nH]c(=S)n3c2)n[nH]1
InChIInChI=1S/C9H8N6S/c1-5-10-8(13-11-5)6-2-3-7-12-14-9(16)15(7)4-6/h2-4H,1H3,(H,14,16)(H,10,11,13)
InChIKeyBJJGXTCXRZPSJB-UHFFFAOYSA-N
XLogP1.49
TPSA74.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 59233287) is 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is Cc1nc(-c2ccc3n[nH]c(=S)n3c2)n[nH]1.
What is the InChIKey of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is BJJGXTCXRZPSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6S/c1-5-10-8(13-11-5)6-2-3-7-12-14-9(16)15(7)4-6/h2-4H,1H3,(H,14,16)(H,10,11,13).
What are the key properties of 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 232.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-1,2,4-triazol-3-yl)-2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 59233287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).